(2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide

C62H76N8O8S — CID 167708952

About (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide

(2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide (PubChem CID 167708952) has the molecular formula C62H76N8O8S and a molecular weight of 1093.40 g/mol. Its IUPAC name is (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide
• PubChem CID: 167708952
• Molecular Formula: C62H76N8O8S
• Molecular Weight: 1093.40 g/mol
• Exact Mass: 1092.55
• IUPAC Name: (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4[S@](=O)c4ccc(C)cc4)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C62H76N8O8S/c1-9-67-50-21-18-41-32-46(50)47(54(67)45-12-10-24-63-51(45)36(2)3)33-61(7,8)35-78-59(75)48-13-11-25-69(65-48)57(73)49(30-39-28-42(41)31-43(71)29-39)64-56(72)52(37(4)5)68-27-23-62(60(68)76)22-26-66(34-62)58(74)55-53(40-16-17-40)70(55)79(77)44-19-14-38(6)15-20-44/h10,12,14-15,18-21,24,28-29,31-32,36-37,40,48-49,52-53,55,65,71H,9,11,13,16-17,22-23,25-27,30,33-35H2,1-8H3,(H,64,72)/t48-,49-,52-,53+,55+,62-,70?,79+/m0/s1
• InChIKey: METFMCVALJUKJN-IAJBZGCGSA-N
• XLogP: 7.84
• TPSA: 186.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.40
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide (CID 167708952) is (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4[S@](=O)c4ccc(C)cc4)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

The InChIKey is METFMCVALJUKJN-IAJBZGCGSA-N. The full InChI is InChI=1S/C62H76N8O8S/c1-9-67-50-21-18-41-32-46(50)47(54(67)45-12-10-24-63-51(45)36(2)3)33-61(7,8)35-78-59(75)48-13-11-25-69(65-48)57(73)49(30-39-28-42(41)31-43(71)29-39)64-56(72)52(37(4)5)68-27-23-62(60(68)76)22-26-66(34-62)58(74)55-53(40-16-17-40)70(55)79(77)44-19-14-38(6)15-20-44/h10,12,14-15,18-21,24,28-29,31-32,36-37,40,48-49,52-53,55,65,71H,9,11,13,16-17,22-23,25-27,30,33-35H2,1-8H3,(H,64,72)/t48-,49-,52-,53+,55+,62-,70?,79+/m0/s1.

What are the key properties of (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide?

(2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide has a molecular weight of 1093.40 g/mol, XLogP of 7.84, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide is sourced from PubChem (CID 167708952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).